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COMPARISON OF VARIATIONAL TRANSITION-STATE THEORY AND QUANTUM SUDDEN CALCULATIONS OF 3-DIMENSIONAL RATE COEFFICIENTS FOR THE REACTIONS D(H)+BRH-]DBR(HBR)+H

Abstract:

We calculate rate coefficients for the three-dimensional reactions H+BrH→HBr+H and D+BrH→DBr+H using two different dynamical methods but with the same potential energy surface. One method is a three-dimensional quantum mechanical technique in which the energy sudden approximation is used for the entrance reaction channel and the centrifugal sudden approximation is applied to the exit reaction channel. The second method is improved canonical variational transition state theory with small-curva...

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Publication status:
Published

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Publisher copy:
10.1063/1.444829

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Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
78
Issue:
2
Pages:
777-782
Publication date:
1983-01-01
DOI:
ISSN:
0021-9606
URN:
uuid:f15bf35c-eede-4cdb-8b9b-f7f49295c614
Source identifiers:
52804
Local pid:
pubs:52804
Language:
English

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